Sr3InNiO6

High-Entropy Materials HEA

MP-ID: mp-884346 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Sr3InNiO6

MP-ID

mp-884346

Elements

Sites

Density

5.7073

g/cm³

Volume

309.79

Å³

Cell a

6.7702

Cell b

6.7717

Cell c

6.7716

α Angle

92.13

β Angle

92.14

γ Angle

92.14

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.19	4.8765	17.1	(0,1,-1)
18.19	4.8763	17.1	(1,0,-1)
18.19	4.8763	17.1	(1,-1,0)
26.36	3.3810	16.0	(0,2,0)
26.36	3.3809	16.0	(0,0,2)
26.37	3.3802	16.0	(2,0,0)
29.07	3.0719	2.1	(0,2,-1)
29.07	3.0719	2.1	(1,-2,0)
29.07	3.0719	2.1	(1,0,-2)
29.07	3.0719	2.1	(0,1,-2)
29.07	3.0715	2.1	(2,0,-1)
29.07	3.0715	2.1	(2,-1,0)
30.00	2.9783	31.8	(0,2,1)
30.00	2.9783	31.8	(0,1,2)
30.01	2.9781	31.8	(1,2,0)
30.01	2.9780	31.8	(1,0,2)
30.01	2.9777	31.8	(2,1,0)
30.01	2.9777	31.8	(2,0,1)
31.78	2.8154	100.0	(1,1,-2)
31.78	2.8154	100.0	(1,-2,1)
31.79	2.8153	100.0	(2,-1,-1)
32.22	2.7785	3.6	(1,-2,-1)
32.22	2.7785	3.6	(1,-1,-2)
32.22	2.7784	3.6	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.40423

eV/atom

Energy/atom

-6.34099

eV/atom

Energy above Hull

0.0082

eV/atom

Uncorrected Energy

-5.7353

eV/atom

Volume/atom

14.08

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1210

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3196

J/mol·K

Ω Parameter

6.5662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1023

smaller = more stable mixing

VEC

3.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.727

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8086

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmdoq aaadregq aaadyvxz aaaeskth aaafygwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-884346

Reference Citation

The crystal structure and related material properties of Sr3InNiO6 were obtained from the Materials Project database (MP-ID: mp-884346, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr3InNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77022937
_cell_length_b   6.77169713
_cell_length_c   6.77157285
_cell_angle_alpha   92.13242016
_cell_angle_beta   92.13909652
_cell_angle_gamma   92.13772830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3InNiO6
_chemical_formula_sum   'Sr6 In2 Ni2 O12'
_cell_volume   309.78519509
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.62126000  0.87876300  0.25002100  1.0
  Sr  Sr1  1  0.87873600  0.24997400  0.62123700  1.0
  Sr  Sr2  1  0.24999600  0.62125700  0.87873900  1.0
  Sr  Sr3  1  0.12126200  0.75002600  0.37876500  1.0
  Sr  Sr4  1  0.75000400  0.37874200  0.12125900  1.0
  Sr  Sr5  1  0.37874100  0.12123600  0.74997700  1.0
  In  In6  1  0.24999500  0.24998700  0.24999800  1.0
  In  In7  1  0.75000600  0.75001300  0.75000300  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni9  1  0.99999900  0.00000000  0.99999900  1.0
  O  O10  1  0.53994800  0.21147500  0.41094500  1.0
  O  O11  1  0.21156600  0.41100000  0.53995100  1.0
  O  O12  1  0.41097300  0.53996700  0.21151900  1.0
  O  O13  1  0.03995300  0.91096100  0.71149900  1.0
  O  O14  1  0.91097500  0.71152600  0.03996700  1.0
  O  O15  1  0.71158400  0.03995900  0.91101200  1.0
  O  O16  1  0.46005300  0.78852400  0.58905600  1.0
  O  O17  1  0.78843200  0.58900000  0.46004900  1.0
  O  O18  1  0.58902900  0.46003600  0.78848000  1.0
  O  O19  1  0.96004800  0.08903900  0.28850300  1.0
  O  O20  1  0.08902300  0.28847500  0.96003400  1.0
  O  O21  1  0.28841600  0.96004000  0.08898700  1.0

Get direct link